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Title: Materials Data on CeZr3O8 by Materials Project

Abstract

CeZr3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.39 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.67 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms.

Publication Date:
Other Number(s):
mp-1019600
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CeZr3O8; Ce-O-Zr
OSTI Identifier:
1350835
DOI:
10.17188/1350835

Citation Formats

The Materials Project. Materials Data on CeZr3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350835.
The Materials Project. Materials Data on CeZr3O8 by Materials Project. United States. doi:10.17188/1350835.
The Materials Project. 2020. "Materials Data on CeZr3O8 by Materials Project". United States. doi:10.17188/1350835. https://www.osti.gov/servlets/purl/1350835. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1350835,
title = {Materials Data on CeZr3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {CeZr3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.39 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.67 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1350835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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